2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one

C14H16N2OS — CID 136673830

IUPAC2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCSc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C14H16N2OS/c1-4-18-12-7-5-11(6-8-12)13-15-10(3)9(2)14(17)16-13/h5-8H,4H2,1-3H3,(H,15,16,17)
InChIKeyMPNTVJLPDKJSEV-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.17
Rot. Bonds3

About 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one

2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136673830) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136673830
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCSc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C14H16N2OS/c1-4-18-12-7-5-11(6-8-12)13-15-10(3)9(2)14(17)16-13/h5-8H,4H2,1-3H3,(H,15,16,17)
InChIKeyMPNTVJLPDKJSEV-UHFFFAOYSA-N
XLogP3.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135966488
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136673905
2-[[4-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl-methylamino]-N,N-dimethylacetamide
CID 135990333
2-(4-ethylphenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63611424
2-(4-fluoro-3-methoxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136938664
4,5-dimethyl-2-[6-[methyl(3-methylbutyl)amino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137275142
[4-ethylsulfanyl-2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
CID 4087146
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647
5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
CID 106850663
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
5-chloro-2-(4-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 136740674
6-ethyl-2-(4-ethylsulfanylphenyl)-5-methylpyrimidin-4-amine
CID 106849539

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one (CID 136673830) is 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one is CCSc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is MPNTVJLPDKJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-18-12-7-5-11(6-8-12)13-15-10(3)9(2)14(17)16-13/h5-8H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one?
2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 260.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).